REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2aiy_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.853 174.900 -0.079 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 I N -1.985 118.471 120.570 -0.191 0.000 4.886 2 I HA 0.302 4.240 4.170 -0.387 0.000 0.312 2 I C -0.836 175.151 176.117 -0.217 0.000 1.161 2 I CA 0.835 61.897 61.300 -0.397 0.000 1.393 2 I CB 1.415 38.933 38.000 -0.803 0.000 1.647 2 I HN 0.071 8.199 8.210 -0.136 0.000 0.496 3 V N 1.580 121.405 119.914 -0.150 0.000 2.535 3 V HA -0.073 3.990 4.120 -0.095 0.000 0.246 3 V C 1.808 177.870 176.094 -0.054 0.000 1.045 3 V CA 2.679 64.923 62.300 -0.093 0.000 1.058 3 V CB -0.897 30.880 31.823 -0.076 0.000 0.689 3 V HN -0.207 7.894 8.190 -0.148 0.000 0.461 4 E N 0.307 120.480 120.200 -0.044 0.000 2.077 4 E HA -0.216 4.122 4.350 -0.020 0.000 0.193 4 E C 1.603 178.196 176.600 -0.011 0.000 0.989 4 E CA 3.245 59.632 56.400 -0.022 0.000 0.800 4 E CB -0.476 29.214 29.700 -0.016 0.000 0.746 4 E HN 0.377 8.704 8.360 -0.055 0.000 0.452 5 Q N -3.743 116.053 119.800 -0.006 0.000 2.297 5 Q HA -0.116 4.233 4.340 0.015 0.000 0.204 5 Q C 1.564 177.572 176.000 0.012 0.000 0.962 5 Q CA 2.188 58.000 55.803 0.014 0.000 0.879 5 Q CB -0.350 28.412 28.738 0.040 0.000 0.947 5 Q HN 0.239 8.499 8.270 -0.016 0.000 0.462 6 c N -2.381 116.217 118.600 -0.003 0.000 2.609 6 c HA 0.227 4.804 4.570 0.011 0.000 0.305 6 c C 1.608 175.693 174.090 -0.007 0.000 1.319 6 c CA 0.450 56.778 56.329 -0.002 0.000 1.793 6 c CB -0.788 41.715 42.510 -0.011 0.000 2.260 6 c HN -0.803 7.271 8.230 -0.020 0.144 0.535 7 C N 0.535 119.826 119.300 -0.015 0.000 2.539 7 C HA -0.094 4.358 4.460 -0.012 0.000 0.271 7 C C 1.032 176.018 174.990 -0.007 0.000 1.412 7 C CA 2.867 61.877 59.018 -0.013 0.000 1.729 7 C CB -1.989 25.740 27.740 -0.018 0.000 1.739 7 C HN 0.677 8.785 8.230 -0.020 0.109 0.570 8 T N 1.356 115.908 114.554 -0.003 0.000 2.818 8 T HA -0.018 4.331 4.350 -0.002 0.000 0.246 8 T C 0.352 175.053 174.700 0.001 0.000 1.036 8 T CA 2.118 64.217 62.100 -0.000 0.000 1.160 8 T CB 0.514 69.384 68.868 0.002 0.000 0.869 8 T HN 0.048 8.202 8.240 -0.003 0.084 0.419 9 S N -0.961 114.741 115.700 0.004 0.000 3.073 9 S HA 0.156 4.627 4.470 0.002 0.000 0.252 9 S C -1.124 173.479 174.600 0.006 0.000 0.953 9 S CA -0.267 57.936 58.200 0.004 0.000 1.105 9 S CB 1.050 64.254 63.200 0.006 0.000 1.070 9 S HN -0.075 8.239 8.310 0.006 0.000 0.574 10 I N -1.064 119.509 120.570 0.005 0.000 8.883 10 I HA -0.537 3.744 4.170 0.004 -0.108 0.126 10 I C -0.366 175.760 176.117 0.014 0.000 1.864 10 I CA 0.898 62.202 61.300 0.006 0.000 2.038 10 I CB -0.350 37.651 38.000 0.001 0.000 3.914 10 I HN -0.477 7.735 8.210 0.003 0.000 0.169 11 c N 4.604 123.215 118.600 0.020 0.000 2.345 11 c HA 0.205 4.798 4.570 0.038 0.000 0.370 11 c C -0.496 173.608 174.090 0.023 0.000 1.209 11 c CA -1.655 54.695 56.329 0.035 0.000 2.133 11 c CB 1.177 43.724 42.510 0.062 0.000 2.293 11 c HN 0.220 8.459 8.230 0.016 0.000 0.544 12 S N 0.210 115.930 115.700 0.033 0.000 2.603 12 S HA 0.082 4.543 4.470 -0.015 0.000 0.268 12 S C 1.534 176.115 174.600 -0.032 0.000 1.317 12 S CA -0.926 57.278 58.200 0.008 0.000 1.012 12 S CB 1.441 64.676 63.200 0.059 0.000 0.926 12 S HN 0.087 8.580 8.310 0.053 -0.151 0.539 13 L N 5.210 126.341 121.223 -0.153 0.000 2.012 13 L HA -0.223 4.040 4.340 -0.129 0.000 0.210 13 L C 1.193 177.950 176.870 -0.189 0.000 1.073 13 L CA 3.019 57.719 54.840 -0.232 0.000 0.748 13 L CB 0.105 41.908 42.059 -0.426 0.000 0.891 13 L HN 0.539 8.659 8.230 -0.183 0.000 0.431 14 Y N -4.557 115.745 120.300 0.004 0.000 2.352 14 Y HA -0.380 4.161 4.550 -0.015 0.000 0.292 14 Y C 2.482 178.368 175.900 -0.024 0.000 1.136 14 Y CA 2.739 60.832 58.100 -0.012 0.000 1.227 14 Y CB -1.022 37.430 38.460 -0.014 0.000 0.991 14 Y HN -0.663 7.380 8.280 -0.395 0.000 0.545 15 Q N -1.243 118.630 119.800 0.121 0.000 2.083 15 Q HA -0.245 4.114 4.340 0.033 0.000 0.198 15 Q C 2.631 178.673 176.000 0.071 0.000 0.969 15 Q CA 2.652 58.502 55.803 0.077 0.000 0.838 15 Q CB -0.167 28.638 28.738 0.111 0.000 0.900 15 Q HN -0.686 7.503 8.270 0.106 0.145 0.436 16 L N -0.789 120.503 121.223 0.115 0.000 2.141 16 L HA -0.305 4.279 4.340 0.406 0.000 0.209 16 L C 2.245 179.180 176.870 0.108 0.000 1.094 16 L CA 2.874 57.828 54.840 0.189 0.000 0.763 16 L CB -0.535 41.588 42.059 0.108 0.000 0.908 16 L HN -0.415 7.862 8.230 0.078 0.000 0.437 17 E N -1.305 118.916 120.200 0.034 0.000 2.209 17 E HA -0.302 4.065 4.350 0.028 0.000 0.196 17 E C 2.616 179.182 176.600 -0.057 0.000 0.993 17 E CA 2.787 59.195 56.400 0.013 0.000 0.819 17 E CB -0.869 28.860 29.700 0.048 0.000 0.745 17 E HN -0.252 8.115 8.360 0.038 0.017 0.477 18 N N -0.881 117.700 118.700 -0.198 0.000 2.512 18 N HA -0.130 4.482 4.740 -0.214 0.000 0.183 18 N C 0.627 175.864 175.510 -0.454 0.000 1.073 18 N CA 2.067 54.892 53.050 -0.375 0.000 0.911 18 N CB 0.042 38.187 38.487 -0.569 0.000 0.964 18 N HN -0.485 7.633 8.380 -0.189 0.149 0.447 19 Y N -5.067 115.244 120.300 0.018 0.000 2.467 19 Y HA 0.104 4.661 4.550 0.011 0.000 0.250 19 Y C 0.019 175.925 175.900 0.010 0.000 1.155 19 Y CA -0.825 57.283 58.100 0.012 0.000 1.249 19 Y CB -0.314 38.152 38.460 0.010 0.000 1.146 19 Y HN -0.157 7.865 8.280 -0.127 0.182 0.524 20 C N 1.857 121.215 119.300 0.098 0.000 2.652 20 C HA 0.066 4.573 4.460 0.078 0.000 0.412 20 C C -0.601 174.416 174.990 0.045 0.000 1.294 20 C CA 0.238 59.296 59.018 0.066 0.000 2.127 20 C CB -0.175 27.590 27.740 0.042 0.000 2.691 20 C HN -0.348 7.724 8.230 0.048 0.187 0.615 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.026 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.040 0.000 0.667